UCSF

ZINC45498765

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 31st, 2010 37 Yes

Popular Name: 2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(1R)-1-phe 2-[(1S)-1-[(3,4-dimethoxyphenyl)…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.56 10.59 -17.71 1 7 0 69 504.627 10 ↓
Mid Mid (pH 6-8) 4.56 12.12 -55.18 2 7 1 70 505.635 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.25 Binding ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9499 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 200 0.25 Binding ≤ 1μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 200 0.25 Binding ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 9499 0.19 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Orexin and neuropeptides FF and QRFP bind to their respective receptors

Analogs ( Draw Identity 99% 90% 80% 70% )